4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane

C19H33BO2 — CID 164510862

IUPAC4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
SMILESCCCCCC/C=C/C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2
InChIInChI=1S/C19H33BO2/c1-6-7-8-9-10-11-12-18-13-19(14-18,15-18)20-21-16(2,3)17(4,5)22-20/h11-12H,6-10,13-15H2,1-5H3/b12-11+
InChIKeyQQHBKWRSGXARHJ-VAWYXSNFSA-N
MW304.28 g/mol
LogP5.53
Rot. Bonds7

About 4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane (PubChem CID 164510862) has the molecular formula C19H33BO2 and a molecular weight of 304.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
PubChem CID164510862
Molecular FormulaC19H33BO2
Molecular Weight304.28 g/mol
Exact Mass304.26
IUPAC Name4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
SMILESCCCCCC/C=C/C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2
InChIInChI=1S/C19H33BO2/c1-6-7-8-9-10-11-12-18-13-19(14-18,15-18)20-21-16(2,3)17(4,5)22-20/h11-12H,6-10,13-15H2,1-5H3/b12-11+
InChIKeyQQHBKWRSGXARHJ-VAWYXSNFSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.28
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-non-1-enyl-1,3,2-dioxaborolane
CID 86013616
2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101160797
(E)-nonacos-10-ene
CID 14367300
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane (CID 164510862) is 4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane is CCCCCC/C=C/C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane?
The InChIKey is QQHBKWRSGXARHJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H33BO2/c1-6-7-8-9-10-11-12-18-13-19(14-18,15-18)20-21-16(2,3)17(4,5)22-20/h11-12H,6-10,13-15H2,1-5H3/b12-11+.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane has a molecular weight of 304.28 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 164510862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).